ASP7663   Click here for help

GtoPdb Ligand ID: 10274

Synonyms: ASP 7663 | ASP-7663
Compound class: Synthetic organic
Comment: ASP7663 is a selective activator of the TRPA1 ion channel [1]. It activates human, rat, and mouse channels with similar EC50 values in vitro, and is effective by oral administration in rodent models of drug-induced constipation and abdominal pain.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 57.61
Molecular weight 263.1
XLogP 2.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CN1C(=O)C(=CC(=O)O)c2c1c(F)ccc2)C
Isomeric SMILES CC(CN1C(=O)/C(=C/C(=O)O)/c2c1c(F)ccc2)C
InChI InChI=1S/C14H14FNO3/c1-8(2)7-16-13-9(4-3-5-11(13)15)10(14(16)19)6-12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)/b10-6+
InChI Key RCVZUIGCNAAMIC-UXBLZVDNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E)-2-[7-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid
Synonyms Click here for help
ASP 7663 | ASP-7663
Database Links Click here for help
BindingDB Ligand 50318498
ChEMBL Ligand CHEMBL1082283
GtoPdb PubChem SID 381744955
PubChem CID 44232532
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Tocris
ASP 7663
Cat. No. 5178